#QSAR

Building a Scaffold-Split Random Forest QSAR Co-Scientist for EGFR Inhibitor Discovery Using ChEMBL, RDKit, SHAP, and BRICS

This article explains how a scaffold-split Random Forest QSAR model, combined with tools like ChEMBL, RDKit, SHAP, and BRICS, can autonomously identify and design novel EGFR inhibitors, demonstrating advanced AI applications in drug discovery.